Identification	Physical Data	Spectra
Route of Synthesis (ROS)	Safety and Hazards	Other Data

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Identification

Product Name	D-ILE-PRO-ARG P-NITROANILIDE DIHYDROCHLORIDE
IUPAC Name	(2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;dihydrochloride
Molecular Structure
CAS Registry Number	96323-41-0
Synonyms	D-Ile-Pro-Arg p-nitroanilide dihydrochloride 96323-41-0 (2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;dihydrochloride D-Ile-pro-arg p-nitroanilide*dihydrochlo ride SCHEMBL6673589 DTXSID20595347 NAANFMDBMZZFRD-CYTOJJGESA-N HY-137837 D-Ile-Pro-Arg p-nitroanilide (dihydrochloride) D-Ile-Pro-Arg p-nitroanilide dihydrochloride, >=95% (HPLC) D-Isoleucyl-L-prolyl-N~5~-(diaminomethylidene)-N-(4-nitrophenyl)-L-ornithinamide–hydrogen chloride (1/2)
Molecular Formula	C23H38Cl2N8O5
Molecular Weight	577.5
InChI	InChI=1S/C23H36N8O5.2ClH/c1-3-14(2)19(24)22(34)30-13-5-7-18(30)21(33)29-17(6-4-12-27-23(25)26)20(32)28-15-8-10-16(11-9-15)31(35)36;;/h8-11,14,17-19H,3-7,12-13,24H2,1-2H3,(H,28,32)(H,29,33)(H4,25,26,27);2*1H/t14-,17+,18+,19-;;/m1../s1
InChI Key	NAANFMDBMZZFRD-CYTOJJGESA-N
SMILES	CC[C@@H](C)[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])N.Cl.Cl

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Physical Data

Appearance

Crystalline solid

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Spectra

No data available

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Route of Synthesis (ROS)

No data available

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Safety and Hazards

Pictogram(s)
Signal	Warning
GHS Hazard Statements	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H361 (97.5%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity] H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes	P203, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.)

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Other Data

Transportation	Low temperature storage and transportation
Storage	Low temperature storage and transportation
Shelf Life	2 years

Druglikeness
Lipinski rules component
Molecular Weight	577.511
logP	1.847
HBA	10
HBD	6
Matching Lipinski Rules	2
Veber rules component
Polar Surface Area (PSA)	212.25
Rotatable Bond (RotB)	16
Matching Veber Rules	0

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Watson Bio Ltd	https://www.watson-bio.com/
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